scholarly journals Exploring the active compounds of traditional Mongolian medicine in intervention of novel coronavirus (COVID-19) based on molecular docking method

2020 ◽  
Vol 71 ◽  
pp. 104016 ◽  
Author(s):  
Jiu-wang Yu ◽  
Lu Wang ◽  
Li-dao Bao
Keyword(s):  
Molecular Docking ◽  
Active Compounds ◽  
Docking Method ◽  
Novel Coronavirus ◽  
Traditional Mongolian Medicine ◽  
Molecular Docking Method

scholarly journals Exploring the Active Compounds of Traditional Mongolian Medicine Baolier Capsule (BLEC) in Patients with CAD Based on Network Pharmacology Analysis and Molecular Docking Method

2021 ◽  
Author(s):  
Mengqiu Wei ◽  
Jun Liu ◽  
Jun Lai ◽  
Meifang Leng ◽  
Zebing Ye ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Topological Analysis ◽  
Network Pharmacology ◽  
Pharmacological Effects ◽  
Ppi Network ◽  
Active Ingredients ◽  
Active Compounds ◽  
Docking Method ◽  
Traditional Mongolian Medicine ◽  
Molecular Docking Method

Abstract Baolier Capsule (BLEC) is a Traditional Mongolian Medicine comprising of fifteen herbs. In China, this medicine has been used to treat CAD for many years. However, the molecular mechanism of BLEC in the treatment of CAD is not yet fully understood. Hence, this study aims to illustrate the synergistic mechanism of BLEC in the treatment of CAD by using network pharmacology method and molecular docking. Searching and screening the active ingredients of different herbs in BLEC and target genes related to CAD in multiple databases. Subsequently, STRING and Cytoscape were used to analyze and construct the PPI network. In addition, clustering and topological analysis are used to analyze the PPI network. Then, using R project for GO and KEGG enrichment analysis. Finally, AutoDock was used to verify the binding ability between the active ingredient and the key target through molecular docking. There are 144 active components and 80 CAD-related targets that are identified in BLEC in the treatment of CAD. What is more, 8 core genes (AKT1, EGFR, FOS, etc.) were obtained by clustering and topological analysis. Further, GO and KEGG analysis showed that fluid shear stress and atherosclerosis is the key pathways for RWW to treat CAD. These results were validated by molecular docking method. Our research firstly revealed the basic pharmacological effects and relevant mechanisms of the BLEC in the treatment of CAD. The prediction results might facilitate the development of BLEC or its active compounds as alternative therapy for CAD. Our research first revealed the basic pharmacological effects and related mechanisms of BLEC in the treatment of CAD. The predicted results provide some theoretical support for BLEC or its important active ingredients to treat CAD.

scholarly journals Exploring the Active Compounds of Traditional Mongolian Medicine in Intervention of Novel Coronavirus (2019-nCoV) Based on Molecular Docking Method

2020 ◽  
Author(s):  
Jiuwang Yu ◽  
Lu Wang ◽  
Lidao Bao
Keyword(s):  
Molecular Docking ◽  
Research And Development ◽  
Molecular Level ◽  
Protein Docking ◽  
Research Strategy ◽  
Docking Method ◽  
Novel Coronavirus ◽  
Potential Inhibitors ◽  
Traditional Mongolian Medicine ◽  
Molecular Docking Method

<p>In this study, a research strategy combining network pharmacological analysis, protein docking and molecular docking virtual computation was adopted. It was found that phillyrin and chlorogenic acid could block the combination of 2019-nCoV S-protein and ACE2 at the molecular level. Both can be used as potential inhibitors of 2019-nCoV for further research and development. </p>

scholarly journals Exploring the Active Compounds of Traditional Mongolian Medicine in Intervention of Novel Coronavirus (2019-nCoV) Based on Molecular Docking Method

2020 ◽  
Author(s):  
Jiuwang Yu ◽  
Lu Wang ◽  
Lidao Bao
Keyword(s):  
Molecular Docking ◽  
Research And Development ◽  
Molecular Level ◽  
Protein Docking ◽  
Research Strategy ◽  
Docking Method ◽  
Novel Coronavirus ◽  
Potential Inhibitors ◽  
Traditional Mongolian Medicine ◽  
Molecular Docking Method

<p>In this study, a research strategy combining network pharmacological analysis, protein docking and molecular docking virtual computation was adopted. It was found that phillyrin and chlorogenic acid could block the combination of 2019-nCoV S-protein and ACE2 at the molecular level. Both can be used as potential inhibitors of 2019-nCoV for further research and development. </p>

scholarly journals Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking

BioTechniques ◽  
2020 ◽  
Vol 69 (2) ◽  
pp. 108-112 ◽  
Author(s):  
Bijun Cheng ◽  
Tianjiao Li
Keyword(s):  
Molecular Docking ◽  
Pharmaceutical Compounds ◽  
The Novel ◽  
Important Target ◽  
Main Protease ◽  
Docking Method ◽  
Life Threatening ◽  
Novel Coronavirus ◽  
Better Than ◽  
Molecular Docking Method

The outbreak of viral pneumonia caused by the novel coronavirus SARS-CoV-2 that began in December 2019 caused high mortality. It has been suggested that the main protease (Mpro) of SARS-CoV-2 may be an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. Remdesivir, ritonavir and chloroquine have all been reported to play a role in suppressing SARS-CoV-2. Here, we applied a molecular docking method to study the binding stability of these drugs with SARS-CoV-2 Mpro. It appeared that the ligand–protein binding stability of the alliin and SARS-CoV-2 Mpro complex was better than others. The results suggested that alliin may serve as a good candidate as an inhibitor of SARS-CoV-2 Mpro. Therefore, the present research may provide some meaningful guidance for the prevention and treatment of SARS-CoV-2.

scholarly journals Bhringraj Derived Phytochemicals against Pneumonia

2020 ◽  
pp. 93-96
Author(s):  
Debajani Tripathy ◽  
Chandana Adhikari ◽  
Mukundjee Pandey ◽  
Dipankar Bhattacharayay
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Glutamic Acid ◽  
Interaction Energy ◽  
Plant Extract ◽  
Klebsiella Pneumonia ◽  
Discovery Studio ◽  
Docking Method ◽  
Dehydrogenase Enzyme ◽  
Molecular Docking Method

Phytochemicals from Bhringaraj plant extract are traditionally used to cure Pneumonia. It is caused by Klebsiella pneumonia. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that glutamic acid can effectively deactivate the dehydrogenase enzyme, thereby interrupting the life cycle of the organism.

scholarly journals Trigonella foenum-graecum Derived Phytochemicals against Tuberculosis

2020 ◽  
pp. 121-124
Author(s):  
Bidyashree Tripathy ◽  
Elina Sahoo ◽  
Sidhartha Ray ◽  
Soumya Jal ◽  
Dipankar Bhattacharyay
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Interaction Energy ◽  
Dihydrofolate Reductase ◽  
Plant Extract ◽  
Discovery Studio ◽  
Trigonella Foenum Graecum ◽  
Docking Method ◽  
Molecular Docking Method

Phytochemicals from Trigonella foenum-graecum plant extract are traditionally used to cure Tuberculosis. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that this plant extract can effectively deactivate the dihydrofolate reductase enzyme thereby interrupting the life cycle of the organism.

scholarly journals Michelia champaca L. Derived Phytochemicals against Peptidase Do of Bordetella pertussis Causing Cough

2020 ◽  
pp. 133-135
Author(s):  
Sanjeeb Kumar Dash ◽  
Sidhartha Ray ◽  
Smruti Ranjan Behera ◽  
Soumya Jal ◽  
Dipankar Bhattacharyay
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Interaction Energy ◽  
Plant Extract ◽  
Bordetella Pertussis ◽  
Discovery Studio ◽  
Docking Method ◽  
Michelia Champaca ◽  
Molecular Docking Method

Phytochemicals from Michelia champaca L. plant extract are traditionally used to cure cough.  Cough can be caused by many reasons. Caugh can be caused by the infection of Bordetella pertussis. The objective of the study is to identify the phytochemical of Michelia champaca capable of curing cough. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that magnoflorine can effectively deactivate the peptidase Do enzyme which will interrupt the life cycle of the microorganism and inhibit the multiplication.

scholarly journals Capsicum anum L. Derived Phytochemicals against Haemophilus influenzae Causing Bronchitis

2020 ◽  
pp. 100-103
Author(s):  
Debadatta Nayak ◽  
Debesh Kumar Hota ◽  
Tophani Sahu ◽  
Soumya Jal ◽  
Dipankar Bhattacharyay
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Haemophilus Influenzae ◽  
Interaction Energy ◽  
Plant Extract ◽  
Haemophilus Influenza ◽  
Discovery Studio ◽  
Docking Method ◽  
Coa Hydrolase ◽  
Molecular Docking Method

Phytochemicals from Capsicum anum L. plant extract are traditionally used to cure bronchitis. Bronchitis is caused by Haemophilus influenzae. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that myrcetin and quercetin can effectively deactivate the Palmitoyl-CoA hydrolase enzyme thereby interrupting the life cycle of Haemophilus influenza.

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